2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate

C21H40O5 — CID 6433266

IUPAC2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3/b12-9-/t19-,20?/m1/s1
InChIKeyHDIFHQMREAYYJW-XGXNLDPDSA-N
MW372.55 g/mol
LogP3.89
Rot. Bonds18

About 2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate

2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 6433266) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID6433266
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3/b12-9-/t19-,20?/m1/s1
InChIKeyHDIFHQMREAYYJW-XGXNLDPDSA-N
XLogP3.89
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 6433266) is 2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is HDIFHQMREAYYJW-XGXNLDPDSA-N. The full InChI is InChI=1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3/b12-9-/t19-,20?/m1/s1.
What are the key properties of 2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 372.55 g/mol, XLogP of 3.89, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 6433266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).